21_FREQ_r2SCAN_DEF2-TZVP_DMSO

Title:	21_FREQ_r2SCAN_DEF2-TZVP_DMSO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486293
Program:	Orca 6.1.0 - RELEASE
Author:	Ahmed, Yusef
Formula:	C14H12N2O2S
Calculation type:	Single point Minimum
Method:	DFT ( r2SCAN )

JOB |

Atomic coordinates [Å]

31
21_FREQ_r2SCAN_DEF2-TZVP_DMSO
S	0.727681	2.465664	-4.031817
C	1.434943	1.762663	-1.893657
N	-0.497228	2.025946	-3.091461
O	0.105616	1.785612	-1.802099
C	0.702978	1.434985	-5.452304
N	1.966793	2.022003	-3.060728
O	0.845674	3.832663	-4.499070
C	0.516984	0.062210	-5.284090
H	0.376792	-0.352151	-4.292142
C	0.513261	-0.755666	-6.400681
H	0.372149	-1.824697	-6.278945
C	0.685256	-0.224830	-7.686415
C	0.869143	1.153655	-7.823838
H	1.006221	1.578193	-8.812798
C	0.881125	1.990817	-6.716120
H	1.025074	3.058135	-6.825470
C	0.652093	-1.122595	-8.884313
H	1.016999	-0.611629	-9.775400
H	1.251897	-2.019917	-8.716507
H	-0.372453	-1.455237	-9.079372
C	2.176390	1.456417	-0.680157
C	1.503279	1.110756	0.498952
H	0.421103	1.069350	0.514709
C	2.229771	0.818090	1.643618
H	1.708794	0.550086	2.555664
C	3.621990	0.865671	1.621755
H	4.185191	0.635317	2.519339
C	4.292059	1.208455	0.449367
H	5.375280	1.246574	0.432649
C	3.575843	1.505051	-0.700437
H	4.087984	1.777176	-1.615377

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.449460
S1	N3	1.605622
S1	C5	1.755190
S1	N6	1.635618
C2	N6	1.308502
C2	C21	1.454686
C2	O4	1.332674
N3	O4	1.443480
C5	C15	1.392091
C5	C8	1.395493
C8	C10	1.384092
C8	H9	1.084117
C10	H11	1.085154
C10	C12	1.401599
C12	C17	1.497345
C12	C13	1.397469
C13	H14	1.084926
C13	C15	1.388533
C15	H16	1.082519
C17	H20	1.094711
C17	H19	1.092296
C17	H18	1.090082
C21	C30	1.400445
C21	C22	1.401020
C22	C24	1.386977
C22	H23	1.083082
C24	C26	1.393203
C24	H25	1.084007
C26	C28	1.393193
C26	H27	1.084396
C28	C30	1.386717
C28	H29	1.084020
C30	H31	1.083262

Solvation input


CPCM Dielectric	-0.02215211636486Eh
Parameters:
Epsilon	47.3810
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.1600
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1198.63135848125717	Eh
Nuclear Repulsion	1485.72500799833119	Eh
Electronic Energy	-2684.33421436322351	Eh
One Electron Energy	-4588.41897461695680	Eh
Two Electron Energy	1904.08476025373307	Eh
Potential Energy	-2392.91010639020897	Eh
Kinetic Energy	1194.27874790895157	Eh
Virial Ratio	2.00364455164251

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.132996522	-2.907215015	1.225781507
y	-11.630278422	9.227151286	-2.403127136
z	-7.669208585	7.402805825	-0.266402760
μ [Debye]			6.890350146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1198.63135848	Eh
Final Single Point Energy	-1198.63135848	Eh
CPCM Dielectric	-0.02215212	Eh
Nuclear Repulsion	1485.725008	Eh
Zero point vibrational energy	0.23339786	Eh


Total enthalpy	-1198.38093056	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02304567	Eh
Rotational entropy	0.01613338	Eh
Translational entropy	0.02029008	Eh
Final entropy	0.05946913	Eh
Final Gibbs free energy	-1198.44039969	Eh

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